(5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one

C14H18O2 — CID 163187109

IUPAC(5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@H]2C3=C(C=C[C@@H]21)C(=O)OC3
InChIInChI=1S/C14H18O2/c1-14(2)7-3-4-9-11-8-16-13(15)10(11)5-6-12(9)14/h5-6,9,12H,3-4,7-8H2,1-2H3/t9-,12-/m0/s1
InChIKeyVCUNJMCXPFUODI-CABZTGNLSA-N
MW218.30 g/mol
LogP2.85
Rot. Bonds

About (5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one

(5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one (PubChem CID 163187109) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one
PubChem CID163187109
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@H]2C3=C(C=C[C@@H]21)C(=O)OC3
InChIInChI=1S/C14H18O2/c1-14(2)7-3-4-9-11-8-16-13(15)10(11)5-6-12(9)14/h5-6,9,12H,3-4,7-8H2,1-2H3/t9-,12-/m0/s1
InChIKeyVCUNJMCXPFUODI-CABZTGNLSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one with MolForge

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Related Compounds

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(1S,6R,9R,12S,16R)-6-ethenyl-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 44178646
Villosin
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CID 24741370
[(5aS,9aS)-6,6,9a-trimethyl-3-oxo-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-5-yl] acetate
CID 16109830
[(1R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 71579299
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Atractylenolide I [M+H]+
CID 14448072

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one?
The IUPAC name of (5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one (CID 163187109) is (5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one.
What is the SMILES notation for (5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one?
The canonical SMILES for (5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one is CC1(C)CCC[C@H]2C3=C(C=C[C@@H]21)C(=O)OC3.
What is the InChIKey of (5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one?
The InChIKey is VCUNJMCXPFUODI-CABZTGNLSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2)7-3-4-9-11-8-16-13(15)10(11)5-6-12(9)14/h5-6,9,12H,3-4,7-8H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of (5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one?
(5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one has a molecular weight of 218.30 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-6,6-dimethyl-1,5a,7,8,9,9a-hexahydrobenzo[e][2]benzofuran-3-one is sourced from PubChem (CID 163187109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).